18113-07-0|4-Chloro-3-methoxyphenol| Ambeed

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Quality Control of [ 18113-07-0 ] Purity: 95% SDS Specification

COA

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NMR

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CNMR

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Product Details of [ 18113-07-0 ]

CAS No. :	18113-07-0
Formula :	C₇H₇ClO₂
M.W :	158.58
SMILES Code :	OC1=CC=C(Cl)C(OC)=C1
MDL No. :	MFCD16998742
Boiling Point :	No data available
InChI Key :	NKFRBXPBRPYULV-UHFFFAOYSA-N
Pubchem ID :	11099860

Safety of [ 18113-07-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319
Precautionary Statements:	P305+P351+P338

Computational Chemistry of [ 18113-07-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	39.97
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	29.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.71
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.36
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.05
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.75
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	1.98
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.97

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.69
Solubility	0.325 mg/ml ; 0.00205 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.62
Solubility	0.381 mg/ml ; 0.00241 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.55
Solubility	0.444 mg/ml ; 0.0028 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.59 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.46

Application In Synthesis of [ 18113-07-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 18113-07-0 ]

[ 18113-07-0 ] Synthesis Path-Downstream 1~41

1
[ 61638-01-5 ]
[ 18113-07-0 ]

References: [1]Biochemical Journal,1949,vol. 45,p. 381,383.

2
[ 18113-07-0 ]
[ 98-59-9 ]
4-chloro-3-methoxyphenyl 4-methylbenzenesulfonate [ No CAS ]

References: [1]Biochemical Journal,1949,vol. 45,p. 381,383.

3
[ 18113-07-0 ]
[ 77-78-1 ]
[ 7051-13-0 ]

References: [1]Justus Liebigs Annalen der Chemie,1914,vol. 405,p. 276.

4
[ 13726-14-2 ]
[ 18113-07-0 ]

References: [1]Justus Liebigs Annalen der Chemie,1914,vol. 405,p. 276.
[2]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

5
[ 3068-88-0 ]
[ 18113-07-0 ]
[ 111478-42-3 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2169 - 2177.

6
[ 3724-65-0 ]
[ 18113-07-0 ]
[ 111478-41-2 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2169 - 2177.

7
[ 150-19-6 ]
[ 18113-07-0 ]

Yield	Reaction Conditions	Operation in experiment
46%	With N-chloro-succinimide; In acetonitrile; at 0 - 20℃; for 2h;Heating / reflux;	Example 3. 2-(4-Chloro-3-methoxy-phenoxymethyl)-l-(3,5-dichloro-benzyI)-lH- imidazoleTo a solution of 3-methoxyphenol (621 mg, 5.0 mmol) in dry acetonitrile (10 mL) at O0C was added N-chlorosuccinimide. The reaction was allowed to warm to ambient temperature then heated at reflux for 2 h. TLC analysis (4:1, hexanes/EtOAc) indicated two products (Rf: 0.22 and 0.30). After removal of solvent in vacuo and column chromatography (8:1 to 4:1 hexanes/EtOAc) the two products were isolated individually and characterized by 1H and NuOESY NuMR. The desired 4-chloro-3-methoxyphenol was identified as the lower Rf product and isolated as a colorless oil (360 mg, 46%).

References: [1]Patent: WO2006/107923,2006,A1 .Location in patent: Page/Page column 57.
[2]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

8
[ 18113-07-0 ]
[ 106-93-4 ]
[ 26378-26-7 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

9
[ 18113-07-0 ]
[ 107-99-3 ]
[ 26378-43-8 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

10
[ 18113-07-0 ]
[ 100-35-6 ]
[ 26378-45-0 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

Yield	Reaction Conditions	Operation in experiment
		PREPARATION M12 4-Chloro-3-methoxyphenol The product of the preceding Preparation (8.2 g, 0.052 mol) was dissolved in 50 ml concentrated H2 SO4 by stirring and warming. The solution was cooled and slowly and carefully diluted, with stirring, with 50 ml H2 O (reverse addition is preferred). At 0, NaNO2 (3.8 g, 0.055 mol) in 10 ml H2 O was added dropwise. The mixture was slowly warmed to room temperature, stirred for 15 minutes, then warmed to 50 C. until gas evolution ceased. The mixture was cooled, diluted with an equal volume of water, saturated with excess NaCl and extracted with an equal volume of ether. The ether extract was dried over MgSO4, stripped to an oil and chromatographed on 250 cc silica gel with CHCl3 as eluant to yield purified title product, 1.7 g, having 1 H-NMR consistent with its structure, used as starting material for Preparation L1, above.

12
[ 75-11-6 ]
[ 18113-07-0 ]
[ 403657-31-8 ]

Yield	Reaction Conditions	Operation in experiment
	In N-methyl-acetamide; water;	bis(4-chloro-3-methoxyphen-1-oxy)methane) A solution of 100 g of <strong>[18113-07-0]4-chloro-3-methoxyphenol</strong> in 250 ml of dimethylformamide was slowly added dropwise to a suspension of 16.0 g of sodium hydride (95% strength) in 300 ml of dimethylformamide under argon at 0 C. When the addition was complete, the mixture was after-stirred for a further 1 hour at 40 C., giving a clear, yellow solution. At room temperature, a solution of 88.1 g of diiodomethane in 100 ml of dimethylformamide was then slowly added dropwise. The solution was stirred for 15 hours at room temperature, during which an orange-red suspension gradually formed. The mixture was then stirred for a further 3 hours at 50 C. 400 ml of water were added and the mixture was extracted with 3150 ml of methylene chloride. The combined organic phases were washed with 3100 ml of saturated aqueous sodium chloride solution, the organic phases were dried over sodium sulfate, and the solvent was removed at 50 C. under reduced pressure, giving an orange-brown solid residue. This residue was dissolved in 250 ml of methyl tert-butyl ether at the boil, decanted off from the oily residue present and concentrated by evaporation until precipitation occurred. The mixture was left to crystallize first at room temperature and then, to complete the precipitation, at +40C. The precipitate was filtered off and carefully washed with 1:1 methyl tert-butyl ether/petroleum ether. The mother liquor was concentrated by evaporation and left to crystallize again. Yield: 85.2 g (82% of theory) Melting point: 110 C. By removing the DMF prior to work-up with dichloromethane/water, it is possible to increase the chemical yield from 82 to 90%.

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.
[2]Patent: US2002/55653,2002,A1 .

13
[ 18113-07-0 ]
6,6'-bis-[bis-(2,4-dimethyl-phenyl)-phosphanyl]-3,3'-dichloro-2,2'-dimethoxy-biphenyl [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

14
[ 18113-07-0 ]
[ 403657-32-9 ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

15
[ 18113-07-0 ]
5,5'-dichloro-6,6'-dimethoxy-biphenyl-2,2'-diol [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

16
[ 18113-07-0 ]
trifluoro-methanesulfonic acid 5,3'-dichloro-6,2'-dimethoxy-6'-trifluoromethanesulfonyloxy-biphenyl-2-yl ester [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

17
[ 18113-07-0 ]
C₃₀H₂₂Cl₂O₆P₂ [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

18
[ 18113-07-0 ]
(R)-(+)-5,5’-dichloro-2,2’-bis(diphenylphosphino)-6,6’-dimethoxy-1,1’-biphenyl [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

19
[ 18113-07-0 ]
6,6'-bis-[bis-(4-fluoro-phenyl)-phosphanyl]-3,3'-dichloro-2,2'-dimethoxy-biphenyl [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

20
[ 18113-07-0 ]
6,6'-bis-[bis-(2,5-dimethoxy-phenyl)-phosphanyl]-3,3'-dichloro-2,2'-dimethoxy-biphenyl [ No CAS ]

References: [1]Advanced Synthesis and Catalysis,2004,vol. 346,p. 979 - 982.

21
[ 18113-07-0 ]
[ 111478-41-2 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2169 - 2177.

22
[ 18113-07-0 ]
[ 111477-57-7 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2169 - 2177.
[2]Journal of Medicinal Chemistry,1992,vol. 35,p. 2169 - 2177.

23
[ 18113-07-0 ]
[ 111477-56-6 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2169 - 2177.
[2]Journal of Medicinal Chemistry,1992,vol. 35,p. 2169 - 2177.

24
[ 18113-07-0 ]
[ 26378-41-6 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

25
[ 18113-07-0 ]
[ 26378-47-2 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

26
[ 18113-07-0 ]
[ 26378-49-4 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

27
[ 18113-07-0 ]
[ 26378-51-8 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

28
[ 1009-36-5 ]
[ 18113-07-0 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

29
2-methoxy-4-nitrobenzene diazonium 1,5-naphthalene disulfonate [ No CAS ]
[ 18113-07-0 ]

References: [1]Chimica Therapeutica,1969,vol. 4,p. 334 - 343.

30
[ 288-32-4 ]
[ 18113-07-0 ]
[ 181648-42-0 ]

Yield	Reaction Conditions	Operation in experiment
96%	In N,N-dimethyl-formamide;	a) tert-Butyl-(4-chloro-3-methyl-phenoxy)-dimethyl-silane Under argon, tert-butyldimethylchlorosilane (1.21 g, 7.71 mmol) was added to a solution of <strong>[18113-07-0]4-chloro-3-methoxyphenol</strong> (1.0 g, 7.01 mmol) and imidazole (1.049 g, 15.42 mmol) in DMF (15 ml) at 0 C. After the addition, the ice bath was removed and the reaction mixture was stirred overnight. The solution was quenched with water and extracted with diethyl ether. The organic extract was washed with 2N HCl, water, aq. NaHCO3, brine then dried (Na2SO4). Removal of all volatiles in vacuo afforded the title compound as a colorless oil (1.73 g, 96%). Mass spectrum ES+: 257.0 [M+H]+.

References: [1]Patent: US2003/220392,2003,A1 .

31
[ 912342-70-2 ]
[ 18113-07-0 ]
2-(4-chloro-3-methoxyphenoxymethyl)-1-(3,5-dichlorobenzyl)-1H-imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%		To a mixture of 2-chloromethyl-l-(3,5-dichlorobenzyl)-lH-imidazole hydrochloride (see Example 1) (150 mg, 0.5 mmol), <strong>[18113-07-0]4-chloro-3-methoxyphenol</strong> (158 mg, 1 mmol) and DMSO (1 mL) was added K2CO3 (415 mg, 3 mmol). The reaction was stirred at ambient temperature for 8 h before diluting with water (10 mL). A solution of IN HCl was added until the mixture was only slightly basic (pEta 8) before extracting with EtOAc (30 mL). The EtOAc phase was washed with water (10 mL), dried (Na2SO4) and concentrated in vacuo. The residue was purified by column chromatography (silica gel, 1 :2, hexanes/EtOAc) to afford the title compound (194 mg, 97%) as a white solid: ESI MS m/z 397 [C18H15Cl3N2O2 + H]+.

References: [1]Patent: WO2006/107923,2006,A1 .Location in patent: Page/Page column 57; 58.

32
[ 107-93-7 ]
[ 18113-07-0 ]
[ 111478-41-2 ]

Yield	Reaction Conditions	Operation in experiment
	In methane sulfonic acid; chloroform;	PREPARATION L1 6-Chloro-7-methoxy-2-methylchroman-4-one A solution of 1.0 g (6.3 mmol) <strong>[18113-07-0]4-chloro-3-methoxyphenol</strong> and 5.4 g (6.3 mmol) crotonic acid in 15 ml methane sulfonic acid was heated at 95 C. under nitrogen for 20 hours. The reaction was cooled to 23 C., poured onto 150 ml ice and water and extracted with 100 ml ethyl acetate. The ethyl acetate extract was successively washed with 100 ml water, 2*100 ml 1N sodium hydroxide and 100 ml brine, dried over magnesium sulfate and concentrated in vacuo to a purple crystalline solid. This was purified by flash chromatography on 150 cc silica gel using chloroform as eluant to give the product as a yellow crystalline solid, 1.1 g (78%); m.p. 96-100 C. 1 H-NMR(CDCl3)delta(ppm): 7.65 (s, 1H), 6.32 (s, 1H), 4.45 (m, 1H), 3.80 (s, 3H), 2.48 (d, 2H), 1.42 (d, 3H) (substantially the same as the product of Preparation H1, above).
	In methane sulfonic acid; chloroform;	PREPARATION L1 6-Chloro-7-methoxy-2-methylchroman-4-one A solution of 1.0 g (6.3 mmol) <strong>[18113-07-0]4-chloro-3-methoxyphenol</strong> and 5.4 g (6.3 mmol) crotonic acid in 15 ml methane sulfonic acid was heated at 95C. under nitrogen for 20 hours. The reaction was cooled to 23C., poured onto 150 ml ice and water and extracted with 100 ml ethyl acetate. The ethyl acetate extract was successively washed with 100 ml water, 2 * 100 ml 1 N sodium hydroxide and 100 ml brine, dried over magnesium sulfate and concentrated in vacuo to a purple crystalline solid. This was purified by flash chromatography on 150 cc silica gel using chloroform as eluant to give the product as a yellow crystalline solid, 1.1 g (78%); m.p. 96-100C. 1H-NMR(CDCl3)delta(ppm): 7.65 (s, 1H), 6.32 (s, 1H), 4.45 (m, 1H), 3.80 (s, 3H), 2.48 (d, 2H), 1.42 (d, 3H) (substantially the same as the product of Preparation H1, above).

References: [1]Patent: US4853410,1989,A .
[2]Patent: EP230379,1991,B1 .

Yield	Reaction Conditions	Operation in experiment
		PREPARATION M12 4-Chloro-3-methoxyphenol The product of the preceding Preparation (8.2 g, 0.052 mol) was dissolved in 50 ml concentrated H2SO4 by stirring and warming. The solution was cooled and slowly and carefully diluted, with stirring, with 50 ml H2O (reverse addition is preferred). At 0, NaNO2 (3.8 g, 0.055 mol) in 10 ml H2O was added dropwise. The mixture was slowly warmed to room temperature, stirred for 15 minutes, then warmed to 50C. until gas evolution ceased. The mixture was cooled, diluted with an equal volume of water, saturated with excess NaCl and extracted with an equal volume of ether. The ether extract was dried over MgSO4, stripped to an oil and chromatographed on 250 cc silica gel with CHCl3 as eluant to yield purified title product, 1.7 g, having 1H-NMR consistent with its structure, used as starting material for Preparation L1, above.

34
[ 50-00-0 ]
[ 18113-07-0 ]
[ 89938-56-7 ]

References: [1]Tetrahedron Letters,2009,vol. 50,p. 6339 - 6341.
[2]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3530 - 3540.

35
C₁₃H₁₁ClO₄S [ No CAS ]
[ 18113-07-0 ]

References: [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3530 - 3540.

36
[ 18113-07-0 ]
[ 704882-50-8 ]

References: [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3530 - 3540.

37
[ 18113-07-0 ]
[ 1309612-64-3 ]

References: [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3530 - 3540.

38
[ 18113-07-0 ]
[ 1309612-66-5 ]

References: [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3530 - 3540.

39
[ 95-88-5 ]
[ 18113-07-0 ]

References: [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3530 - 3540.

40
4-chloro-3-methoxyphenyl 4-methylbenzenesulfonate [ No CAS ]
[ 18113-07-0 ]

References: [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 3530 - 3540.

41
[ 931410-10-5 ]
[ 18113-07-0 ]
5-[3-(4-chloro-3-methoxyphenoxy)azetidin-1-yl]-5-methyl-2,2-diphenylhexanenitrile [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 6888 - 6904.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Nomenclature of Ethers • Preparation of Alkylbenzene • Preparation of Ethers • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Vilsmeier-Haack Reaction

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P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 18113-07-0

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CAS No.: 18113-07-0

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[ 18113-07-0 ] Synthesis Path-Downstream 1~41

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